(2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid

C13H14Cl2N2O3 — CID 82833307

IUPAC(2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid
SMILESNc1c(Cl)cc(C(=O)N2CCCC[C@H]2C(=O)O)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c14-8-5-7(6-9(15)11(8)16)12(18)17-4-2-1-3-10(17)13(19)20/h5-6,10H,1-4,16H2,(H,19,20)/t10-/m0/s1
InChIKeyQVCLAJLPLDUYEO-JTQLQIEISA-N
MW317.17 g/mol
LogP2.65
Rot. Bonds2

About (2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid

(2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid (PubChem CID 82833307) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is (2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid
PubChem CID82833307
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name(2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid
SMILESNc1c(Cl)cc(C(=O)N2CCCC[C@H]2C(=O)O)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c14-8-5-7(6-9(15)11(8)16)12(18)17-4-2-1-3-10(17)13(19)20/h5-6,10H,1-4,16H2,(H,19,20)/t10-/m0/s1
InChIKeyQVCLAJLPLDUYEO-JTQLQIEISA-N
XLogP2.65
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-chlorobenzoyl)azepane-2-carboxylic acid
CID 81290541
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
(4-amino-3,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone
CID 115869139
(2R)-1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carboxylic acid
CID 106500348
(2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid
CID 66264568
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416
1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 43356010
(2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 114036548
(2S)-1-(4-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 66263977
1-(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)azepane-2-carboxylic acid
CID 64559175

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid (CID 82833307) is (2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid is Nc1c(Cl)cc(C(=O)N2CCCC[C@H]2C(=O)O)cc1Cl.
What is the InChIKey of (2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid?
The InChIKey is QVCLAJLPLDUYEO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-8-5-7(6-9(15)11(8)16)12(18)17-4-2-1-3-10(17)13(19)20/h5-6,10H,1-4,16H2,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid?
(2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid has a molecular weight of 317.17 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 82833307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).